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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
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Showing structure for T3D0016: Trichloroethylene
6575 -OEChem-09042102123D 6 5 0 0 0 0 0 0 0999 V2000 -2.0627 0.7061 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 -1.6917 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 0.1743 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 0.0342 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 0.7771 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 1.8600 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6575 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.14 2 -0.14 3 -0.14 4 0.28 5 -0.01 6 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000019AF00000001 > <PUBCHEM_MMFF94_ENERGY> 3.5002 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9292807841274499746 16714656 1 18334297565113966764 20096714 4 18409448093840032249 21040471 1 18410575080452572608 29004967 10 15140959547848206872 5460574 1 9223230745384503392 5943 1 10858765471617031391 > <PUBCHEM_SHAPE_MULTIPOLES> 108.51 2.7 1.46 0.64 0.54 0.83 0 -0.85 0 -0.31 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 170.311 > <PUBCHEM_SHAPE_VOLUME> 77.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0016: Trichloroethylene